2-[5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol

• ChemBase ID: 406444
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: c12c(CN(C(=O)C3Oc4c(OC3)cccc4)C2)cnn1CCO
• Canonical SMILES: OCCn1ncc2c1CN(C2)C(=O)C1COc2c(O1)cccc2
• InChI: InChI=1S/C16H17N3O4/c20-6-5-19-12-9-18(8-11(12)7-17-19)16(21)15-10-22-13-3-1-2-4-14(13)23-15/h1-4,7,15,20H,5-6,8-10H2
• InChIKey: ZLWICDSAQGJIQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-4H,6H-pyrrolo[3,4-c]pyrazol-1-yl]ethanol
• Synonyms: 2-[5-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-5,6-dihydropyrrolo[3,4-c]pyrazol-1(4H)-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.606255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.049864024
• LogD (pH = 7.4): -0.0498163
• Log P: -0.049812958
• Molar Refractivity: 92.7013 cm^3
• Polarizability: 31.324049 Å^3
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.2
• LOG S: -2.64
• Polar Surface Area: 76.82 Å^2
• Rotatable Bonds: 3